Structure of molecule 47913

Molecule card · MolClass #47913

17507374

17507374: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
17507374Mitochondrial Fusion · compound_name
MolClass ID
47913
InChIKey
UNEMBQYYJFKXBW-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)C2OCC3(CO2)(C(=O)NC(=O)S3)
Standard InChI
InChI=1S/C13H13NO5S/c1-17-9-4-2-8(3-5-9)10-18-6-13(7-19-10)11(15)14-12(16)20-13/h2-5,10H,6-7H2,1H3,(H,14,15,16)
Stored Murcko scaffold
O1CC2(S[CH]N[CH]2)COC1c3ccccc3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
99.16 Ų
CDK 2.12 · 2026-08-19
Molecular weight
295.313 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.216
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 17507374